ID: ALA4454495

Max Phase: Preclinical

Molecular Formula: C20H17F3N4O4

Molecular Weight: 434.37

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

Standard InChI:  InChI=1S/C20H17F3N4O4/c21-20(22,23)12-1-4-14(5-2-12)26-7-9-27(10-8-26)18(29)17(28)24-13-3-6-15-16(11-13)31-19(30)25-15/h1-6,11H,7-10H2,(H,24,28)(H,25,30)

Standard InChI Key:  WTBBQBQOQODKQU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 434.37

Molecular Weight (Monoisotopic): 434.1202

AlogP: 2.43

#Rotatable Bonds: 2

Polar Surface Area: 98.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.51

CX Basic pKa: 2.86

CX LogP: 2.79

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.76

References

1. Anan K, Masui M, Tazawa A, Tomida M, Haga Y, Kume M, Yamamoto S, Shinohara S, Tsuji H, Shimada S, Yagi S, Hasebe N, Kai H..  (2019)  Discovery of NR2B-selective antagonists via scaffold hopping and pharmacokinetic profile optimization.,  29  (9): [PMID:30833109] [10.1016/j.bmcl.2019.02.017]

Source

Source(1):

• Scientific Literature